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Α1-[[(1,1-Dimethylethyl)Amino]Methyl]-4-(Phenylmethoxy)-1,3-Benzenedimethanol
CAS: 56796-66-8 | C20H27NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56796-66-8
Molecular Formula:
C20H27NO3
Molecular Mass:
329.44 g/mol
Names and Synonyms:
Α1-[[(1,1-Dimethylethyl)Amino]Methyl]-4-(Phenylmethoxy)-1,3-Benzenedimethanol
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-(phenylmethoxy)-
α1-[[(1,1-Dimethylethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol
1-(4-(Benzyloxy)-3-(hydroxymethyl)phenyl)-2-(tert-butylamino)ethanol
2-(tert-Butylamino)-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
Identifiers:
SMILES:
CC(C)(C)NCC(O)c1ccc(OCc2ccccc2)c(CO)c1
InChI:
InChI=1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.44 g/mol | CAS Common Chemistry |
| 329.44000000000005 g/mol | RDKit | |
| 329.199093724 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC(=CC=C1OCC=2C=CC=CC2)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICDQPCBDGAHBGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α1-[[(1,1-Dimethylethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.72 Ų | RDKit |
| LogP | 3.179400000000002 | RDKit |
| Molar Refractivity | 95.85430000000005 | RDKit |
